methyl 1-(5-bromopyridin-2-yl)-5-tert-butyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 290724
• 分子式: C14H16BrN3O2
• 平均质量: 338.19974
• 单一同位素质量: 337.04258877
• SMILES: O=C(c1c(C(C)(C)C)n(c2ncc(Br)cc2)nc1)OC
• Canonical SMILES: COC(=O)c1cnn(c1C(C)(C)C)c1ccc(cn1)Br
• InChI: InChI=1S/C14H16BrN3O2/c1-14(2,3)12-10(13(19)20-4)8-17-18(12)11-6-5-9(15)7-16-11/h5-8H,1-4H3
• InChIKey: SIWZTEGEKNCSPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(5-bromopyridin-2-yl)-5-tert-butyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: methyl 1-(5-bromopyridin-2-yl)-5-tert-butylpyrazole-4-carboxylate
• 别名: Methyl 1-(5-bromopyridin-2-yl)-5-(tert-butyl)-1H-pyrazole-4-carboxylate

登记号

• CAS号: 1150164-28-5
• PubChem SID: 180676255
• PubChem CID: 46739254

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6731298
• LogD (pH = 7.4): 3.6731362
• Log P: 3.6731365
• 摩尔折射率: 80.7678 cm^3
• 极化性: 30.40257 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%